[Wien] Installation of WIEN2K in IBM AIX5L version 5.2 ML08 64-bit

[Torsten Andersen]

Hello,

well, the p575 is a bit newer than what I am using, but my OPTIONS look 
like this for the p630:

FOPT:-q64 -O5 -qarch=pwr4
FPOPT:-O3 -qarch=pwr3
LDFLAGS:-q64 -O5 -qarch=pwr4 -qipa=missing=isolated -L../SRC_lib
DPARALLEL:'-WF,-DParallel'
R_LIBS:-lessl -llapack_lapw
RP_LIBS:-L /usr/local/SCALAPACK -L /usr/local/BLACS/LIB -lpblas -lredist 
-ltools -lscalapack -lfblacs -lblacs -lmpi

based on this, I would guess that a good starting point would be:

FOPT: -q64 -O5 -qarch=pwr5
FPOPT: -q64 -O5 -qarch=pwr5
LDFLAGS: -q64 -O5 -qarch=pwr5
DPARALLEL:'-WF,-DParallel'
R_LIBS:-lessl -llapack
RP_LIBS:-L /usr/local/SCALAPACK -L /usr/local/BLACS/LIB -lpblas -lredist 
-ltools -lscalapack -lfblacs -lblacs -lmpi

Comments to this:

1) I assume that your Lapack is called liblapack.so or liblapack.a, 
otherwise change the name in R_LIBS.

2) RP_LIBS I have not used, so it is just the "standard" options. You 
may have to experiment with this.

3) Depending on your Lapack, you might have to lower the optimization 
level for lapw2. On my machines, it ends in an infinite loop with the 
-O5 option. Test this, since in general, -O5 is much faster than -O3.

4) LDFLAGS need to have all the options from FOPT in addition to paths 
to libraries that are not found automatically. This will speed up the 
calculations significantly, since at -O5 all optimization is done at the 
linker level.

5) It is probably not a very common system in the Wien community, so you 
would have to experiment with optimizations beyond -O5 (the -qipa 
options). Make your sysadm interested in this and help you...

6) Find a suitably big case for testing. Some compilers will make code 
that works perfectly (and very fast) with the Wien2k test case but 
crashes when you calculate, e.g., surfaces or big supercells (among 
these, some versions of the PGI compiler on Athlon).

Best regards,
Torsten Andersen.

Khuong P. Ong wrote:
> Dear Wien2k users and experts,
> 
>  Could someone help us about installation of WIEN2K in IBM AIX5L version 
> 5.2 ML08 64-bit capable?
> 
>  In order to install WIEN2K in IBM AIX5L version 5.2 ML08 64-bit we need 
> the following information:
> 
>   *the installation options / configuration for Wien2k
> 
> * We deeply thank for your help.
> 
> The following is our system information:
> 
> *_Hardware:
> 
> _*IBM p575
> 16 Power5+ 1.9 GHz processors per node (for 30 nodes)
> 64 GBytes memory per node
> IBM HPS (Federation) Switch for inter-node connections
> 
> *_Software:
> 
> _*IBM AIX5L version 5.2 ML08 64-bit capable.
> IBM POE 4.2.2 Parallel Operating Environment
> IBM Load Leveler 3.3.2
> IBM XL Fortran version 10.1
> IBM XL C/C++ veriosn 8.0
> IBM ESSL 4.2 and Parallel ESSL 3.2 Scientific and Mathematics Libraries 
> (64-bit capable)
> Lapack CCI Mathematical library (64-bit capable)
> 
> Regards,
> Khuong
> 
> 
> *******************************************************
>  Dr. Ong Phuong Khuong
>  Computational Materials Science and Engineering
>  Institute of High Performance Computing
>  1 Science Park Road, #01-01 The Capricorn
>  Singapore Science Park II,  Singapore 117528
>  Tel: (off)       +65.6-4191 566
>         (home)  +65.6-8971 801
>  Fax: +65.64191290
> 
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/